ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C24H33N3O5S2 — CID 110830414

IUPACethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(C)C)c2)CC1
InChIInChI=1S/C24H33N3O5S2/c1-4-32-24(29)18-10-12-27(13-11-18)34(30,31)20-8-5-7-19(15-20)22(28)17-25-16-21(26(2)3)23-9-6-14-33-23/h5-9,14-15,18,21,25H,4,10-13,16-17H2,1-3H3
InChIKeyXAADRNGXNPJVQA-UHFFFAOYSA-N
MW507.68 g/mol
LogP2.79
Rot. Bonds11

About ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110830414) has the molecular formula C24H33N3O5S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110830414
Molecular FormulaC24H33N3O5S2
Molecular Weight507.68 g/mol
Exact Mass507.19
IUPAC Nameethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(C)C)c2)CC1
InChIInChI=1S/C24H33N3O5S2/c1-4-32-24(29)18-10-12-27(13-11-18)34(30,31)20-8-5-7-19(15-20)22(28)17-25-16-21(26(2)3)23-9-6-14-33-23/h5-9,14-15,18,21,25H,4,10-13,16-17H2,1-3H3
InChIKeyXAADRNGXNPJVQA-UHFFFAOYSA-N
XLogP2.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[3-[2-[[2-(diethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830415
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
2-[(2-piperidin-1-yl-2-thiophen-2-ylethyl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829053
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
2-[[2-(dimethylamino)-2-phenylethyl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829028
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]ethanone
CID 110829171
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethanone
CID 110829205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110830414) is ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNCC(c3cccs3)N(C)C)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is XAADRNGXNPJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S2/c1-4-32-24(29)18-10-12-27(13-11-18)34(30,31)20-8-5-7-19(15-20)22(28)17-25-16-21(26(2)3)23-9-6-14-33-23/h5-9,14-15,18,21,25H,4,10-13,16-17H2,1-3H3.
What are the key properties of ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110830414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).